Albinoside III

Details

• Internal ID: 4dcb64e9-6a8e-49e3-b5fb-187287b70295
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,6R,8R,10S,22S,23R,24R,26R)-26-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,23-trihydroxy-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-24-yl]methoxy]-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)OC(=O)C(=CC)C)OC4C(C(C(OC4O1)C)O)O)COC5C(C(C(C(O5)C)O)OC(=O)C(=CC)C)OC6C(C(C(C(O6)C)O)O)O)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)OC(=O)/C(=C/C)/C)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O1)C)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)OC(=O)/C(=C/C)/C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O
• InChI: InChI=1S/C56H92O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(57)76-45-39(62)33(25-69-53-48(80-52-43(66)40(63)35(58)28(6)70-52)44(38(61)31(9)71-53)77-50(67)26(4)11-2)75-56(79-47-42(65)37(60)29(7)72-54(47)74-32)49(45)81-55-46(78-51(68)27(5)12-3)41(64)36(59)30(8)73-55/h11-12,28-33,35-49,52-56,58-66H,10,13-25H2,1-9H3/b26-11+,27-12+/t28-,29+,30-,31+,32-,33+,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49+,52-,53+,54-,55-,56-/m0/s1
• InChI Key: HUCKMCHVBAWQIA-DGBHNKMOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₅
• Molecular Weight: 1165.30 g/mol
• Exact Mass: 1164.59276842 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 3.00

Synonyms

• CHEMBL2146620

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.15%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.50%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	91.61%	97.78%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.42%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.50%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	90.43%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.51%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.86%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.65%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.48%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.95%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.52%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.99%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.28%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.87%	96.00%

Plants that contains it

• Ipomoea alba

Cross-Links

• PubChem: 71451029
• LOTUS: LTS0210322
• wikiData: Q105033725